Atomic scale computer simulation for the design of new industrial materials

Technologies we take for granted today depend on knowledge of how materials behave and interact. Our ability to generate these insights is critical to both innovation and resilience against future energy and resource challenges. But the universe of potential materials is vast, and while experimental work will always be essential, it would take billions of lifetimes to explore every possible compound.

By predicting the behaviour of atoms, computer simulation can uncover the structural and dynamic properties of new materials, from nuclear fuels that last longer to semiconductor alloys with improved electrical performance. Using the power of simulation to narrow down the very large number of candidate materials will allow experimental resources to be deployed more efficiently and the speed with which new materials progress from lab to market dramatically reduced.

I'm curious about..."the potential for computer modelling to uncover the deep interconnections between processes operating at the atomic level"Robin Grimes


Robin Grimes joined the Department of Materials as Governors’ Lecturer in 1995 and became Professor of Materials Physics in 2002. Robin has also worked as Assistant Director of the Davy-Faraday Research Laboratory at the Royal Institution of Great Britain and as Bernd T. Matthias Scholar at the Los Alamos National Laboratory in New Mexico. He obtained his science degree from the University of Nottingham and PhD from the University of Keele.

In 2011, he was appointed as Specialist Adviser to the House of Lords Science and Technology Select Committee and, in 2013, as Chief Scientific Advisor to the Foreign and Commonwealth Office.


Robin’s research uses computer simulation at the levels of single atoms in order to improve the design of new materials for:

  • fuel cells and nuclear fuel
  • batteries
  • fusion energy
  • semiconductors

Foresight and futures work

London Diplomatic Science Club
World Economic Forum Annual Meeting 2016
The Future of Materials: The Imperial College London IdeasLab

Profile Credits

Kit Huckvale, Pete Papathanasiou